Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

8-2006

Journal or Book Title

Journal of Physical Chemistry A

Volume

110

Issue

34

First Page

10267

Last Page

10273

DOI

10.1021/jp060607n

Abstract

The formation process of methanol−water mixtures, (MeOH/H2O)n, n = 2, 3,..., 8 is studied at the molecular level using the general effective fragment potential (EFP2) method and second-order perturbation theory (MP2). Extensive Monte Carlo/simulated annealing global optimizations were used to locate global minimum structures for each n, for both homo and hetero clusters. Mixing at the microscopic level was investigated, and some general conclusions about the microsolvation behavior of these mixtures are presented. For all of these clusters, incomplete mixing is observed at the molecular level. Low-energy (MeOH/H2O)n clusters retain much of their initial structure in the global minima of the mixed clusters.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 110 (2006): doi:10.1021/jp060607n. Copyright 2006 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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